5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole

C14H8ClFN4O2 — CID 3599738

IUPAC5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(-n2ncnc2-c2ccccc2Cl)ccc1F
InChIInChI=1S/C14H8ClFN4O2/c15-11-4-2-1-3-10(11)14-17-8-18-19(14)9-5-6-12(16)13(7-9)20(21)22/h1-8H
InChIKeyKDADZMDCCVRPRH-UHFFFAOYSA-N
MW318.70 g/mol
LogP3.63
Rot. Bonds3

About 5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole

5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole (PubChem CID 3599738) has the molecular formula C14H8ClFN4O2 and a molecular weight of 318.70 g/mol. Its IUPAC name is 5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole.

Molecular Properties

Compound Name5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole
PubChem CID3599738
Molecular FormulaC14H8ClFN4O2
Molecular Weight318.70 g/mol
Exact Mass318.03
IUPAC Name5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole
SMILESO=[N+]([O-])c1cc(-n2ncnc2-c2ccccc2Cl)ccc1F
InChIInChI=1S/C14H8ClFN4O2/c15-11-4-2-1-3-10(11)14-17-8-18-19(14)9-5-6-12(16)13(7-9)20(21)22/h1-8H
InChIKeyKDADZMDCCVRPRH-UHFFFAOYSA-N
XLogP3.63
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.70
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-fluoro-3-nitrophenyl)-5-methylpyrazol-3-amine
CID 102942610
4-chloro-1-(2-chlorophenyl)-2-nitrobenzene
CID 175258433
1-(4-fluoro-3-nitrophenyl)-5-methyltriazol-4-amine
CID 79508285
1-(4-fluoro-3-nitrophenyl)-4-methyltetrazol-5-one
CID 58287202
6-(4-fluoro-3-nitrophenyl)benzo[d][2]benzazepine-5,7-dione
CID 4592242
2-(2-chlorophenyl)-4-methyl-5-nitropyridine
CID 166436309
1-(4-fluoro-3-nitrophenyl)pyrrole-2,5-dione
CID 2783302
2-(3-chloro-4-nitrophenyl)isoindole-1,3-dione
CID 168515991
5-(2-chlorophenyl)-N-(2,4-difluoro-6-nitrophenyl)-6-methylpyrimidin-4-amine
CID 155243138
(1S,2S,6S,7S)-1,7,8,9,10,10-hexachloro-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98545425
6-chloro-4-(2-chlorophenyl)-8-methyl-3-nitroquinoline
CID 15035210
5-(2-fluorophenyl)-1-(4-methylphenyl)-4-nitropyrazole
CID 102336731

Frequently Asked Questions

What is the IUPAC name of 5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole?
The IUPAC name of 5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole (CID 3599738) is 5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole.
What is the SMILES notation for 5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole?
The canonical SMILES for 5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole is O=[N+]([O-])c1cc(-n2ncnc2-c2ccccc2Cl)ccc1F.
What is the InChIKey of 5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole?
The InChIKey is KDADZMDCCVRPRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClFN4O2/c15-11-4-2-1-3-10(11)14-17-8-18-19(14)9-5-6-12(16)13(7-9)20(21)22/h1-8H.
What are the key properties of 5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole?
5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole has a molecular weight of 318.70 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chlorophenyl)-1-(4-fluoro-3-nitrophenyl)-1,2,4-triazole is sourced from PubChem (CID 3599738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).